Question about functional with -V suffix

1

I tried calculating the energy of a compound with the wB97M-V functional. I expect to see the VV10 non-local energy contribution, but at the end of my calculation, I get these energy values:

=> Energetics <=

Nuclear Repulsion Energy =           1615.0358869051488000
One-Electron Energy =               -5115.8944716528112622
Two-Electron Energy =                2218.3306055237899272
DFT Exchange-Correlation Energy =    -109.9390523503631698
Empirical Dispersion Energy =           0.0000000000000000
VV10 Nonlocal Energy =                  0.0000000000000000
Total Energy =                      -1392.4670315742357616

I thought that the wB97M-V and related functionals with -V suffix will show non-zero VV10 Nonlocal Energy contribution replacing the -D or -D3 Empirical Dispersion Energy. Am I missing something?

2

Which psi4 version? Maybe upload the output as well.

3

Hi, sorry for the slow response. I figure out that this is just a bug with writing the energy out. I’ve run the same job with BrianQC, without BrianQC, and using the density-fitting. For all rungs, the total energy is the same, the only difference being the non-BrianQC runs printed the non-local vv10 energy correctly, whereas the BrinQC run does not print the vv10 energy. This is the 1.4rc2dev102 version. I’ve attached the output files below.

4 
-----------------------------------------------------------------------
      Psi4: An Open-Source Ab Initio Electronic Structure Package
                           Psi4 1.4rc2.dev102 

                     Git: Rev {master} d9d8477 


D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002

                        Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, and M. H. Lechner

         Previous Authors, Complete List of Code Contributors,
                   and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour

-----------------------------------------------------------------------


Psi4 started on: Sunday, 30 May 2021 01:49PM

Process ID: 24880
Host:       compute-0-4.local
PSIDATADIR: /share/apps/psi4/share/psi4
Memory:     500.0 MiB
Threads:    16

==> Input File <==

memory 4096 mb

molecule mol {
symmetry c1
0 1
C 0.00000000 0.00000000 0.00000000
C 1.28438500 0.80707200 0.00000000
C 2.59213500 0.03903300 0.00000000
H 3.46468600 0.73152500 0.00000000
H 2.65670200 -0.60352900 0.90722300
H 2.65670200 -0.60352900 -0.90722300
O 1.26002000 2.01729600 0.00000000
H 0.20613200 -1.09428100 0.00000000
H -0.60102600 0.24267600 0.90560900
H -0.60102600 0.24267600 -0.90560900

}

set reference rhf
set basis def2-tzvp
set df_scf_guess false
set scf_type direct
set dft_grid_name sg1
set brianqc_enable true

set cubeprop_tasks [‘density’, ‘frontier_orbitals’, ‘dual_descriptor’]
e, wfn = energy( ‘scf’, dft_functional=‘wb97m-v’, return_wfn=True)
cubeprop(wfn)
fchk(wfn, ‘acetone.fchk’)
oeprop(wfn, “MULLIKEN_CHARGES”)
mol.print_out()
print_variables()

Memory set to 3.815 GiB by Python driver.
BRIANQC_ENABLE option found, checking value
BRIANQC_ENABLE option set to true, initializing BrianQC
BrianQC initialization successful

Scratch directory: /scratch/

*** tstart() called on compute-0-4.local
*** at Sun May 30 13:49:27 2021

=> Loading Basis Set <=

Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1-3       entry C          line   123 file /share/apps/psi4/share/psi4/basis/def2-tzvp.gbs 
atoms 4-6, 8-10 entry H          line    15 file /share/apps/psi4/share/psi4/basis/def2-tzvp.gbs 
atoms 7         entry O          line   189 file /share/apps/psi4/share/psi4/basis/def2-tzvp.gbs 


     ---------------------------------------------------------
                               SCF
           by Justin Turney, Rob Parrish, Andy Simmonett
                      and Daniel G. A. Smith
                          RKS Reference
                   16 Threads,   3906 MiB Core
     ---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: Cs

Geometry (in Angstrom), charge = 0, multiplicity = 1:

   Center              X                  Y                   Z               Mass       
------------   -----------------  -----------------  -----------------  -----------------
     C           -1.283818469482    -0.712016911681     0.000000000000    12.000000000000
     C            0.000566530518     0.095055088319     0.000000000000    12.000000000000
     C            1.308316530518    -0.672983911681     0.000000000000    12.000000000000
     H            2.180867530518     0.019508088319     0.000000000000     1.007825032230
     H            1.372883530518    -1.315545911681     0.907223000000     1.007825032230
     H            1.372883530518    -1.315545911681    -0.907223000000     1.007825032230
     O           -0.023798469482     1.305279088319     0.000000000000    15.994914619570
     H           -1.077686469482    -1.806297911681     0.000000000000     1.007825032230
     H           -1.884844469482    -0.469340911681     0.905609000000     1.007825032230
     H           -1.884844469482    -0.469340911681    -0.905609000000     1.007825032230

Running in c1 symmetry.

Rotational constants: A = 0.34117 B = 0.27834 C = 0.16311 [cm^-1]
Rotational constants: A = 10228.03046 B = 8344.56100 C = 4889.93327 [MHz]
Nuclear repulsion = 118.796363056814641

Charge = 0
Multiplicity = 1
Electrons = 32
Nalpha = 16
Nbeta = 16

==> Algorithm <==

SCF Algorithm Type is DIRECT.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-06
Density threshold = 1.00e-06
Integral threshold = 1.00e-12

==> Primary Basis <==

Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 68
Number of basis functions: 160
Number of Cartesian functions: 180
Spherical Harmonics?: true
Max angular momentum: 3

==> DFT Potential <==

=> LibXC <=

Version 5.1.4
S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002)

=> Composite Functional: WB97M-V <=

wB97M-V Hyb-GGA Exchange-Correlation Functional

N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) (10.1063/1.4952647)

Deriv               =              1
GGA                 =           TRUE
Meta                =           TRUE

Exchange Hybrid     =           TRUE
MP2 Hybrid          =          FALSE

=> Exchange-Correlation Functionals <=

1.0000   wB97M-V exchange-correlation functional

=> Exact (HF) Exchange <=

0.8500            HF,LR [omega = 0.3000]
0.1500               HF

=> LibXC Density Thresholds <==

XC_HYB_MGGA_XC_WB97M_V:  1.00E-13

=> VV10 Non-Local Parameters <=

VV10 B              =     6.0000E+00
VV10 C              =     1.0000E-02

=> Molecular Quadrature <=

Radial Scheme          =       TREUTLER
Pruning Scheme         =           NONE
Nuclear Scheme         =       TREUTLER

BS radius alpha        =              1
Pruning alpha          =              1
Radial Points          =             75
Spherical Points       =            302
Total Points           =          28574
Total Blocks           =            289
Max Points             =            255
Max Functions          =            158
Weights Tolerance      =       1.00E-15

==> Integral Setup <==

==> DirectJK: Integral-Direct J/K Matrices <==

J tasked:                  Yes
K tasked:                  Yes
wK tasked:                 Yes
Omega:               3.000E-01
Integrals threads:          16
Schwarz Cutoff:          1E-12

Cached 100.0% of DFT collocation blocks in 0.279 [GiB].

BrianQC enabled, using Canonical Orthogonalization with cutoff of 1.0000000000E-07.
Overall, 0 of 160 possible MOs eliminated.

==> Pre-Iterations <==

SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).

Irrep   Nso     Nmo    

 A        160     160 

Total     160     160

==> Iterations <==

                    Total Energy        Delta E     RMS |[F,P]|

@RKS iter SAD: -192.33457790939326 -1.92335e+02 0.00000e+00
@RKS iter 1: -192.89538691544337 -5.60809e-01 4.56110e-03 DIIS
@RKS iter 2: -192.98168396319937 -8.62970e-02 4.07209e-03 DIIS
@RKS iter 3: -193.13106223864781 -1.49378e-01 8.48754e-04 DIIS
@RKS iter 4: -193.13793080432825 -6.86857e-03 1.88014e-04 DIIS
@RKS iter 5: -193.13841509009765 -4.84286e-04 2.05968e-05 DIIS
@RKS iter 6: -193.13842619907632 -1.11090e-05 5.38871e-06 DIIS
@RKS iter 7: -193.13842661727068 -4.18194e-07 1.39521e-06 DIIS
@RKS iter 8: -193.13842665916459 -4.18939e-08 4.82650e-07 DIIS
Energy and wave function converged.

==> Post-Iterations <==

Electrons on quadrature grid:
Ntotal = 0.0000000000 ; deviation = -3.200e+01

Orbital Energies [Eh]
---------------------

Doubly Occupied:                                                      

   1A    -19.318429     2A    -10.437752     3A    -10.353259  
   4A    -10.353067     5A     -1.170729     6A     -0.888487  
   7A     -0.827617     8A     -0.644403     9A     -0.567719  
  10A     -0.566088    11A     -0.559767    12A     -0.507670  
  13A     -0.496974    14A     -0.474630    15A     -0.448840  
  16A     -0.353135  

Virtual:                                                              

  17A      0.068581    18A      0.088390    19A      0.136981  
  20A      0.165627    21A      0.167160    22A      0.171435  
  23A      0.187961    24A      0.197991    25A      0.233541  
  26A      0.248656    27A      0.290897    28A      0.294215  
  29A      0.313959    30A      0.331137    31A      0.352423  
  32A      0.383536    33A      0.435976    34A      0.450711  
  35A      0.464556    36A      0.472952    37A      0.478555  
  38A      0.488853    39A      0.505736    40A      0.529302  
  41A      0.533735    42A      0.548432    43A      0.616971  
  44A      0.623573    45A      0.653924    46A      0.666946  
  47A      0.695668    48A      0.778016    49A      0.813438  
  50A      0.872146    51A      0.906328    52A      0.967917  
  53A      0.973549    54A      1.009020    55A      1.029475  
  56A      1.059479    57A      1.092133    58A      1.096571  
  59A      1.175799    60A      1.201241    61A      1.217671  
  62A      1.316331    63A      1.454979    64A      1.474213  
  65A      1.538507    66A      1.578793    67A      1.581485  
  68A      1.586798    69A      1.589552    70A      1.616724  
  71A      1.646345    72A      1.660384    73A      1.661421  
  74A      1.690626    75A      1.738469    76A      1.782580  
  77A      1.914719    78A      1.945386    79A      1.966129  
  80A      2.003268    81A      2.009159    82A      2.054730  
  83A      2.094634    84A      2.146044    85A      2.175940  
  86A      2.210376    87A      2.248033    88A      2.343734  
  89A      2.362052    90A      2.374294    91A      2.382150  
  92A      2.411322    93A      2.419313    94A      2.443899  
  95A      2.473239    96A      2.582572    97A      2.591505  
  98A      2.606398    99A      2.606401   100A      2.658469  
 101A      2.776034   102A      2.813282   103A      2.825718  
 104A      2.886140   105A      2.952274   106A      2.975267  
 107A      2.991056   108A      3.011982   109A      3.082851  
 110A      3.130848   111A      3.170346   112A      3.178233  
 113A      3.193294   114A      3.207453   115A      3.224861  
 116A      3.242853   117A      3.273049   118A      3.319188  
 119A      3.337601   120A      3.348076   121A      3.404429  
 122A      3.451631   123A      3.500288   124A      3.571373  
 125A      3.599509   126A      3.647649   127A      3.758260  
 128A      3.775465   129A      3.876236   130A      3.908248  
 131A      3.954117   132A      3.958612   133A      4.009178  
 134A      4.034235   135A      4.200452   136A      4.256649  
 137A      4.303837   138A      4.345753   139A      4.388294  
 140A      4.399166   141A      4.571211   142A      4.640768  
 143A      4.770802   144A      4.856490   145A      5.306825  
 146A      5.314415   147A      5.694516   148A      5.782911  
 149A      6.224252   150A      6.445817   151A      6.500392  
 152A      6.604673   153A      6.627979   154A      6.920643  
 155A      7.090772   156A      7.187161   157A     22.501852  
 158A     22.542706   159A     23.266623   160A     44.272144  

Final Occupation by Irrep:
          A 
DOCC [    16 ]

@RKS Final Energy: -193.13842665916459

=> Energetics <=

Nuclear Repulsion Energy =            118.7963630568146414
One-Electron Energy =                -496.1114974070254675
Two-Electron Energy =                 203.0197299742147550
DFT Exchange-Correlation Energy =     -18.8430222831685121
Empirical Dispersion Energy =           0.0000000000000000
VV10 Nonlocal Energy =                  0.0000000000000000
Total Energy =                       -193.1384266591645940

Computation Completed

Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]

Properties computed using the SCF density matrix

Nuclear Dipole Moment: [e a0]
X: 0.0742 Y: -5.0153 Z: 0.0000

Electronic Dipole Moment: [e a0]
X: -0.0705 Y: 3.8704 Z: -0.0000

Dipole Moment: [e a0]
X: 0.0037 Y: -1.1449 Z: -0.0000 Total: 1.1449

Dipole Moment: [D]
X: 0.0093 Y: -2.9100 Z: -0.0000 Total: 2.9100

*** tstop() called on compute-0-4.local at Sun May 30 13:50:11 2021
Module time:
user time = 87.14 seconds = 1.45 minutes
system time = 31.39 seconds = 0.52 minutes
total time = 44 seconds = 0.73 minutes
Total time:
user time = 87.14 seconds = 1.45 minutes
system time = 31.39 seconds = 0.52 minutes
total time = 44 seconds = 0.73 minutes
==> One Electron Grid Properties (v2.0) <==

==> CubicScalarGrid <==

Filepath     = .
Total Points =           335120
XYZ Blocking =               10
X Points     =               80
Y Points     =               71
Z Points     =               59
X Spacing    =        2.000E-01
Y Spacing    =        2.000E-01
Z Spacing    =        2.000E-01
X Minimum    =       -7.620E+00
Y Minimum    =       -7.473E+00
Z Minimum    =       -5.800E+00
X Maximum    =        8.180E+00
Y Maximum    =        6.527E+00
Z Maximum    =        5.800E+00

Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 68
Number of basis functions: 160
Number of Cartesian functions: 180
Spherical Harmonics?: true
Max angular momentum: 3

FCHKWriter: !WARNING! method ‘DFT’’ renamed to label ‘DFT’.
FCHKWriter: Writing acetone.fchk with label ’ SCF Density’.

Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
OEProp: No title given, name of density matrix used for the following properties is ‘SCF density’
Mulliken Charges: (a.u.)
Center Symbol Alpha Beta Spin Total
1 C 3.17578 3.17578 0.00000 -0.35156
2 C 2.87419 2.87419 0.00000 0.25162
3 C 3.18690 3.18690 0.00000 -0.37380
4 H 0.43454 0.43454 0.00000 0.13091
5 H 0.43595 0.43595 0.00000 0.12811
6 H 0.43595 0.43595 0.00000 0.12811
7 O 4.15043 4.15043 0.00000 -0.30085
8 H 0.44379 0.44379 0.00000 0.11241
9 H 0.43124 0.43124 0.00000 0.13753
10 H 0.43124 0.43124 0.00000 0.13753

Total alpha = 16.00000, Total beta = 16.00000, Total charge = -0.00000

Molecular point group: c1
Full point group: Cs

Geometry (in Angstrom), charge = 0, multiplicity = 1:

   Center              X                  Y                   Z               Mass       
------------   -----------------  -----------------  -----------------  -----------------
     C           -1.283818469482    -0.712016911681     0.000000000000    12.000000000000
     C            0.000566530518     0.095055088319     0.000000000000    12.000000000000
     C            1.308316530518    -0.672983911681     0.000000000000    12.000000000000
     H            2.180867530518     0.019508088319     0.000000000000     1.007825032230
     H            1.372883530518    -1.315545911681     0.907223000000     1.007825032230
     H            1.372883530518    -1.315545911681    -0.907223000000     1.007825032230
     O           -0.023798469482     1.305279088319     0.000000000000    15.994914619570
     H           -1.077686469482    -1.806297911681     0.000000000000     1.007825032230
     H           -1.884844469482    -0.469340911681     0.905609000000     1.007825032230
     H           -1.884844469482    -0.469340911681    -0.905609000000     1.007825032230

Variable Map:

“CURRENT DIPOLE X” => 0.009302897331
“CURRENT DIPOLE Y” => -2.910033050565
“CURRENT DIPOLE Z” => -0.000000000357
“CURRENT ENERGY” => -193.138426659165
“CURRENT REFERENCE ENERGY” => -193.138426659165
“DFT FUNCTIONAL TOTAL ENERGY” => -193.138426659165
“DFT TOTAL ENERGY” => -193.138426659165
“DFT VV10 ENERGY” => 0.000000000000
“DFT XC ENERGY” => -18.843022283169
“GRID ELECTRONS ALPHA” => 0.000000000000
“GRID ELECTRONS BETA” => 0.000000000000
“GRID ELECTRONS TOTAL” => 0.000000000000
“NUCLEAR REPULSION ENERGY” => 118.796363056815
“ONE-ELECTRON ENERGY” => -496.111497407025
“PCM POLARIZATION ENERGY” => 0.000000000000
“PE ENERGY” => 0.000000000000
“SCF DIPOLE X” => 0.009302897331
“SCF DIPOLE Y” => -2.910033050565
“SCF DIPOLE Z” => -0.000000000357
“SCF ITERATION ENERGY” => -193.138426659165
“SCF ITERATIONS” => 8.000000000000
“SCF TOTAL ENERGY” => -193.138426659165
“TWO-ELECTRON ENERGY” => 203.019729974215
“XC GRID RADIAL POINTS” => 75.000000000000
“XC GRID SPHERICAL POINTS” => 302.000000000000
“XC GRID TOTAL POINTS” => 28574.000000000000

Psi4 stopped on: Sunday, 30 May 2021 01:50PM
Psi4 wall time for execution: 0:00:51.55

*** Psi4 exiting successfully. Buy a developer a beer!
Releasing the BrianQC module

5 
-----------------------------------------------------------------------
      Psi4: An Open-Source Ab Initio Electronic Structure Package
                           Psi4 1.4rc2.dev102 

                     Git: Rev {master} d9d8477 


D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002

                        Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, and M. H. Lechner

         Previous Authors, Complete List of Code Contributors,
                   and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour

-----------------------------------------------------------------------


Psi4 started on: Sunday, 30 May 2021 01:52PM

Process ID: 26260
Host:       compute-0-4.local
PSIDATADIR: /share/apps/psi4/share/psi4
Memory:     500.0 MiB
Threads:    16

==> Input File <==

memory 4096 mb

molecule mol {
symmetry c1
0 1
C 0.00000000 0.00000000 0.00000000
C 1.28438500 0.80707200 0.00000000
C 2.59213500 0.03903300 0.00000000
H 3.46468600 0.73152500 0.00000000
H 2.65670200 -0.60352900 0.90722300
H 2.65670200 -0.60352900 -0.90722300
O 1.26002000 2.01729600 0.00000000
H 0.20613200 -1.09428100 0.00000000
H -0.60102600 0.24267600 0.90560900
H -0.60102600 0.24267600 -0.90560900

}

set reference rhf
set basis def2-tzvp
set dft_grid_name sg1
set df_scf_guess true
set df_basis_scf def2-universal-jkfit
set scf_type df

set cubeprop_tasks [‘density’, ‘frontier_orbitals’, ‘dual_descriptor’]
e, wfn = energy( ‘scf’, dft_functional=‘wb97m-v’, return_wfn=True)
cubeprop(wfn)
fchk(wfn, ‘acetone.fchk’)
oeprop(wfn, “MULLIKEN_CHARGES”)
mol.print_out()
print_variables()

Memory set to 3.815 GiB by Python driver.

Scratch directory: /scratch/

*** tstart() called on compute-0-4.local
*** at Sun May 30 13:52:09 2021

=> Loading Basis Set <=

Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1-3       entry C          line   123 file /share/apps/psi4/share/psi4/basis/def2-tzvp.gbs 
atoms 4-6, 8-10 entry H          line    15 file /share/apps/psi4/share/psi4/basis/def2-tzvp.gbs 
atoms 7         entry O          line   189 file /share/apps/psi4/share/psi4/basis/def2-tzvp.gbs 


     ---------------------------------------------------------
                               SCF
           by Justin Turney, Rob Parrish, Andy Simmonett
                      and Daniel G. A. Smith
                          RKS Reference
                   16 Threads,   3906 MiB Core
     ---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: Cs

Geometry (in Angstrom), charge = 0, multiplicity = 1:

   Center              X                  Y                   Z               Mass       
------------   -----------------  -----------------  -----------------  -----------------
     C           -1.283818469482    -0.712016911681     0.000000000000    12.000000000000
     C            0.000566530518     0.095055088319     0.000000000000    12.000000000000
     C            1.308316530518    -0.672983911681     0.000000000000    12.000000000000
     H            2.180867530518     0.019508088319     0.000000000000     1.007825032230
     H            1.372883530518    -1.315545911681     0.907223000000     1.007825032230
     H            1.372883530518    -1.315545911681    -0.907223000000     1.007825032230
     O           -0.023798469482     1.305279088319     0.000000000000    15.994914619570
     H           -1.077686469482    -1.806297911681     0.000000000000     1.007825032230
     H           -1.884844469482    -0.469340911681     0.905609000000     1.007825032230
     H           -1.884844469482    -0.469340911681    -0.905609000000     1.007825032230

Running in c1 symmetry.

Rotational constants: A = 0.34117 B = 0.27834 C = 0.16311 [cm^-1]
Rotational constants: A = 10228.03046 B = 8344.56100 C = 4889.93327 [MHz]
Nuclear repulsion = 118.796363056814641

Charge = 0
Multiplicity = 1
Electrons = 32
Nalpha = 16
Nbeta = 16

==> Algorithm <==

SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-06
Density threshold = 1.00e-06
Integral threshold = 1.00e-12

==> Primary Basis <==

Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 68
Number of basis functions: 160
Number of Cartesian functions: 180
Spherical Harmonics?: true
Max angular momentum: 3

==> DFT Potential <==

=> LibXC <=

Version 5.1.4
S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002)

=> Composite Functional: WB97M-V <=

wB97M-V Hyb-GGA Exchange-Correlation Functional

N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) (10.1063/1.4952647)

Deriv               =              1
GGA                 =           TRUE
Meta                =           TRUE

Exchange Hybrid     =           TRUE
MP2 Hybrid          =          FALSE

=> Exchange-Correlation Functionals <=

1.0000   wB97M-V exchange-correlation functional

=> Exact (HF) Exchange <=

0.8500            HF,LR [omega = 0.3000]
0.1500               HF

=> LibXC Density Thresholds <==

XC_HYB_MGGA_XC_WB97M_V:  1.00E-13

=> VV10 Non-Local Parameters <=

VV10 B              =     6.0000E+00
VV10 C              =     1.0000E-02

=> Molecular Quadrature <=

Radial Scheme          =       TREUTLER
Pruning Scheme         =           NONE
Nuclear Scheme         =       TREUTLER

BS radius alpha        =              1
Pruning alpha          =              1
Radial Points          =             75
Spherical Points       =            302
Total Points           =          28574
Total Blocks           =            289
Max Points             =            255
Max Functions          =            158
Weights Tolerance      =       1.00E-15

=> Loading Basis Set <=

Name: DEF2-UNIVERSAL-JKFIT
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-3       entry C          line   198 file /share/apps/psi4/share/psi4/basis/def2-universal-jkfit.gbs 
atoms 4-6, 8-10 entry H          line    18 file /share/apps/psi4/share/psi4/basis/def2-universal-jkfit.gbs 
atoms 7         entry O          line   318 file /share/apps/psi4/share/psi4/basis/def2-universal-jkfit.gbs

==> Integral Setup <==

DFHelper Memory: AOs need 0.165 GiB; user supplied 2.582 GiB. Using in-core AOs.

==> MemDFJK: Density-Fitted J/K Matrices <==

J tasked:                   Yes
K tasked:                   Yes
wK tasked:                  Yes
Omega:                3.000E-01
OpenMP threads:              16
Memory [MiB]:              2643
Algorithm:                 Core
Schwarz Cutoff:           1E-12
Mask sparsity (%):       0.5781
Fitting Condition:        1E-10

=> Auxiliary Basis Set <=

Basis Set: DEF2-UNIVERSAL-JKFIT
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 136
Number of basis functions: 410
Number of Cartesian functions: 480
Spherical Harmonics?: true
Max angular momentum: 4

Cached 100.0% of DFT collocation blocks in 0.279 [GiB].

Minimum eigenvalue in the overlap matrix is 3.8189290389E-04.
Reciprocal condition number of the overlap matrix is 4.6324090490E-05.
Using symmetric orthogonalization.

==> Pre-Iterations <==

SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).

Irrep   Nso     Nmo    

 A        160     160 

Total     160     160

==> Iterations <==

                       Total Energy        Delta E     RMS |[F,P]|

@DF-RKS iter SAD: -192.33452253359948 -1.92335e+02 0.00000e+00
@DF-RKS iter 1: -192.89634782667525 -5.61825e-01 4.55580e-03 DIIS
@DF-RKS iter 2: -192.98148007861394 -8.51323e-02 4.06607e-03 DIIS
@DF-RKS iter 3: -193.13117284184690 -1.49693e-01 8.46838e-04 DIIS
@DF-RKS iter 4: -193.13798721949175 -6.81438e-03 1.88107e-04 DIIS
@DF-RKS iter 5: -193.13849293777795 -5.05718e-04 2.05426e-05 DIIS
@DF-RKS iter 6: -193.13850748210118 -1.45443e-05 5.40427e-06 DIIS
@DF-RKS iter 7: -193.13850843870802 -9.56607e-07 1.39616e-06 DIIS
@DF-RKS iter 8: -193.13850849534435 -5.66363e-08 4.96134e-07 DIIS
Energy and wave function converged.

==> Post-Iterations <==

Electrons on quadrature grid:
Ntotal = 31.9999003245 ; deviation = -9.968e-05

Orbital Energies [Eh]
---------------------

Doubly Occupied:                                                      

   1A    -19.319556     2A    -10.438318     3A    -10.353899  
   4A    -10.353694     5A     -1.171901     6A     -0.889612  
   7A     -0.828684     8A     -0.645483     9A     -0.568919  
  10A     -0.567237    11A     -0.560890    12A     -0.508672  
  13A     -0.498071    14A     -0.475620    15A     -0.449965  
  16A     -0.354276  

Virtual:                                                              

  17A      0.067267    18A      0.086788    19A      0.135655  
  20A      0.164057    21A      0.165579    22A      0.170086  
  23A      0.186500    24A      0.196349    25A      0.231872  
  26A      0.246941    27A      0.288995    28A      0.292494  
  29A      0.312261    30A      0.329483    31A      0.350548  
  32A      0.381775    33A      0.434323    34A      0.449171  
  35A      0.463153    36A      0.471571    37A      0.477195  
  38A      0.487643    39A      0.504679    40A      0.528292  
  41A      0.532224    42A      0.547203    43A      0.615590  
  44A      0.622316    45A      0.652291    46A      0.665575  
  47A      0.694307    48A      0.776551    49A      0.812061  
  50A      0.870670    51A      0.904980    52A      0.966652  
  53A      0.972240    54A      1.007495    55A      1.028120  
  56A      1.058156    57A      1.090847    58A      1.095289  
  59A      1.174487    60A      1.199907    61A      1.216365  
  62A      1.314938    63A      1.453732    64A      1.472828  
  65A      1.537140    66A      1.577584    67A      1.580794  
  68A      1.585448    69A      1.588976    70A      1.615896  
  71A      1.645051    72A      1.659429    73A      1.660587  
  74A      1.689605    75A      1.737508    76A      1.781610  
  77A      1.913795    78A      1.944370    79A      1.965128  
  80A      2.002261    81A      2.008180    82A      2.053709  
  83A      2.093626    84A      2.145010    85A      2.174822  
  86A      2.209255    87A      2.246864    88A      2.342747  
  89A      2.361057    90A      2.373335    91A      2.381140  
  92A      2.410316    93A      2.418417    94A      2.443033  
  95A      2.472352    96A      2.581602    97A      2.590675  
  98A      2.605510    99A      2.605544   100A      2.657517  
 101A      2.775241   102A      2.812387   103A      2.824921  
 104A      2.885209   105A      2.951601   106A      2.974346  
 107A      2.990248   108A      3.011142   109A      3.081901  
 110A      3.130126   111A      3.169805   112A      3.177682  
 113A      3.192777   114A      3.206502   115A      3.224264  
 116A      3.242153   117A      3.272491   118A      3.318461  
 119A      3.336831   120A      3.347388   121A      3.403767  
 122A      3.450887   123A      3.499572   124A      3.570738  
 125A      3.598993   126A      3.647251   127A      3.757563  
 128A      3.774795   129A      3.875636   130A      3.907717  
 131A      3.953490   132A      3.957994   133A      4.008529  
 134A      4.033502   135A      4.199676   136A      4.255715  
 137A      4.303052   138A      4.344931   139A      4.387426  
 140A      4.398283   141A      4.570233   142A      4.640125  
 143A      4.770063   144A      4.855886   145A      5.306536  
 146A      5.314096   147A      5.694209   148A      5.782584  
 149A      6.223862   150A      6.445317   151A      6.499752  
 152A      6.604427   153A      6.627421   154A      6.920064  
 155A      7.090238   156A      7.186529   157A     22.501366  
 158A     22.542225   159A     23.266174   160A     44.273467  

Final Occupation by Irrep:
          A 
DOCC [    16 ]

@DF-RKS Final Energy: -193.13850849534435

=> Energetics <=

Nuclear Repulsion Energy =            118.7963630568146414
One-Electron Energy =                -496.0995410151649594
Two-Electron Energy =                 203.0059896774255321
DFT Exchange-Correlation Energy =     -18.9680251894102057
Empirical Dispersion Energy =           0.0000000000000000
VV10 Nonlocal Energy =                  0.1267049749906572
Total Energy =                       -193.1385084953443538

Computation Completed

Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]

Properties computed using the SCF density matrix

Nuclear Dipole Moment: [e a0]
X: 0.0742 Y: -5.0153 Z: 0.0000

Electronic Dipole Moment: [e a0]
X: -0.0707 Y: 3.8704 Z: -0.0000

Dipole Moment: [e a0]
X: 0.0035 Y: -1.1450 Z: -0.0000 Total: 1.1450

Dipole Moment: [D]
X: 0.0089 Y: -2.9102 Z: -0.0000 Total: 2.9103

*** tstop() called on compute-0-4.local at Sun May 30 13:52:17 2021
Module time:
user time = 123.89 seconds = 2.06 minutes
system time = 1.52 seconds = 0.03 minutes
total time = 8 seconds = 0.13 minutes
Total time:
user time = 123.89 seconds = 2.06 minutes
system time = 1.52 seconds = 0.03 minutes
total time = 8 seconds = 0.13 minutes
==> One Electron Grid Properties (v2.0) <==

==> CubicScalarGrid <==

Filepath     = .
Total Points =           335120
XYZ Blocking =               10
X Points     =               80
Y Points     =               71
Z Points     =               59
X Spacing    =        2.000E-01
Y Spacing    =        2.000E-01
Z Spacing    =        2.000E-01
X Minimum    =       -7.620E+00
Y Minimum    =       -7.473E+00
Z Minimum    =       -5.800E+00
X Maximum    =        8.180E+00
Y Maximum    =        6.527E+00
Z Maximum    =        5.800E+00

Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 68
Number of basis functions: 160
Number of Cartesian functions: 180
Spherical Harmonics?: true
Max angular momentum: 3

FCHKWriter: !WARNING! method ‘DFT’’ renamed to label ‘DFT’.
FCHKWriter: Writing acetone.fchk with label ’ SCF Density’.

Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
OEProp: No title given, name of density matrix used for the following properties is ‘SCF density’
Mulliken Charges: (a.u.)
Center Symbol Alpha Beta Spin Total
1 C 3.17776 3.17776 0.00000 -0.35552
2 C 2.87553 2.87553 0.00000 0.24894
3 C 3.18928 3.18928 0.00000 -0.37857
4 H 0.43380 0.43380 0.00000 0.13240
5 H 0.43510 0.43510 0.00000 0.12979
6 H 0.43510 0.43510 0.00000 0.12979
7 O 4.14938 4.14938 0.00000 -0.29875
8 H 0.44317 0.44317 0.00000 0.11365
9 H 0.43043 0.43043 0.00000 0.13913
10 H 0.43043 0.43043 0.00000 0.13913

Total alpha = 16.00000, Total beta = 16.00000, Total charge = -0.00000

Molecular point group: c1
Full point group: Cs

Geometry (in Angstrom), charge = 0, multiplicity = 1:

   Center              X                  Y                   Z               Mass       
------------   -----------------  -----------------  -----------------  -----------------
     C           -1.283818469482    -0.712016911681     0.000000000000    12.000000000000
     C            0.000566530518     0.095055088319     0.000000000000    12.000000000000
     C            1.308316530518    -0.672983911681     0.000000000000    12.000000000000
     H            2.180867530518     0.019508088319     0.000000000000     1.007825032230
     H            1.372883530518    -1.315545911681     0.907223000000     1.007825032230
     H            1.372883530518    -1.315545911681    -0.907223000000     1.007825032230
     O           -0.023798469482     1.305279088319     0.000000000000    15.994914619570
     H           -1.077686469482    -1.806297911681     0.000000000000     1.007825032230
     H           -1.884844469482    -0.469340911681     0.905609000000     1.007825032230
     H           -1.884844469482    -0.469340911681    -0.905609000000     1.007825032230

Variable Map:

“CURRENT DIPOLE X” => 0.008908954632
“CURRENT DIPOLE Y” => -2.910236733188
“CURRENT DIPOLE Z” => -0.000000163921
“CURRENT ENERGY” => -193.138508495344
“CURRENT REFERENCE ENERGY” => -193.138508495344
“DFT FUNCTIONAL TOTAL ENERGY” => -193.138508495344
“DFT TOTAL ENERGY” => -193.138508495344
“DFT VV10 ENERGY” => 0.126704974991
“DFT XC ENERGY” => -18.968025189410
“GRID ELECTRONS ALPHA” => 15.999950162261
“GRID ELECTRONS BETA” => 15.999950162261
“GRID ELECTRONS TOTAL” => 31.999900324523
“NUCLEAR REPULSION ENERGY” => 118.796363056815
“ONE-ELECTRON ENERGY” => -496.099541015165
“PCM POLARIZATION ENERGY” => 0.000000000000
“PE ENERGY” => 0.000000000000
“SCF DIPOLE X” => 0.008908954632
“SCF DIPOLE Y” => -2.910236733188
“SCF DIPOLE Z” => -0.000000163921
“SCF ITERATION ENERGY” => -193.138508495344
“SCF ITERATIONS” => 8.000000000000
“SCF TOTAL ENERGY” => -193.138508495344
“TWO-ELECTRON ENERGY” => 203.005989677426
“XC GRID RADIAL POINTS” => 75.000000000000
“XC GRID SPHERICAL POINTS” => 302.000000000000
“XC GRID TOTAL POINTS” => 28574.000000000000

Psi4 stopped on: Sunday, 30 May 2021 01:52PM
Psi4 wall time for execution: 0:00:13.03

*** Psi4 exiting successfully. Buy a developer a beer!

6 
-----------------------------------------------------------------------
      Psi4: An Open-Source Ab Initio Electronic Structure Package
                           Psi4 1.4rc2.dev102 

                     Git: Rev {master} d9d8477 


D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002

                        Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, and M. H. Lechner

         Previous Authors, Complete List of Code Contributors,
                   and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour

-----------------------------------------------------------------------


Psi4 started on: Sunday, 30 May 2021 01:50PM

Process ID: 26020
Host:       compute-0-4.local
PSIDATADIR: /share/apps/psi4/share/psi4
Memory:     500.0 MiB
Threads:    16

==> Input File <==

memory 4096 mb

molecule mol {
symmetry c1
0 1
C 0.00000000 0.00000000 0.00000000
C 1.28438500 0.80707200 0.00000000
C 2.59213500 0.03903300 0.00000000
H 3.46468600 0.73152500 0.00000000
H 2.65670200 -0.60352900 0.90722300
H 2.65670200 -0.60352900 -0.90722300
O 1.26002000 2.01729600 0.00000000
H 0.20613200 -1.09428100 0.00000000
H -0.60102600 0.24267600 0.90560900
H -0.60102600 0.24267600 -0.90560900

}

set reference rhf
set basis def2-tzvp
set df_scf_guess false
set scf_type direct
set dft_grid_name sg1

set cubeprop_tasks [‘density’, ‘frontier_orbitals’, ‘dual_descriptor’]
e, wfn = energy( ‘scf’, dft_functional=‘wb97m-v’, return_wfn=True)
cubeprop(wfn)
fchk(wfn, ‘acetone.fchk’)
oeprop(wfn, “MULLIKEN_CHARGES”)
mol.print_out()
print_variables()

Memory set to 3.815 GiB by Python driver.

Scratch directory: /scratch/

*** tstart() called on compute-0-4.local
*** at Sun May 30 13:50:54 2021

=> Loading Basis Set <=

Name: DEF2-TZVP
Role: ORBITAL
Keyword: BASIS
atoms 1-3       entry C          line   123 file /share/apps/psi4/share/psi4/basis/def2-tzvp.gbs 
atoms 4-6, 8-10 entry H          line    15 file /share/apps/psi4/share/psi4/basis/def2-tzvp.gbs 
atoms 7         entry O          line   189 file /share/apps/psi4/share/psi4/basis/def2-tzvp.gbs 


     ---------------------------------------------------------
                               SCF
           by Justin Turney, Rob Parrish, Andy Simmonett
                      and Daniel G. A. Smith
                          RKS Reference
                   16 Threads,   3906 MiB Core
     ---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: Cs

Geometry (in Angstrom), charge = 0, multiplicity = 1:

   Center              X                  Y                   Z               Mass       
------------   -----------------  -----------------  -----------------  -----------------
     C           -1.283818469482    -0.712016911681     0.000000000000    12.000000000000
     C            0.000566530518     0.095055088319     0.000000000000    12.000000000000
     C            1.308316530518    -0.672983911681     0.000000000000    12.000000000000
     H            2.180867530518     0.019508088319     0.000000000000     1.007825032230
     H            1.372883530518    -1.315545911681     0.907223000000     1.007825032230
     H            1.372883530518    -1.315545911681    -0.907223000000     1.007825032230
     O           -0.023798469482     1.305279088319     0.000000000000    15.994914619570
     H           -1.077686469482    -1.806297911681     0.000000000000     1.007825032230
     H           -1.884844469482    -0.469340911681     0.905609000000     1.007825032230
     H           -1.884844469482    -0.469340911681    -0.905609000000     1.007825032230

Running in c1 symmetry.

Rotational constants: A = 0.34117 B = 0.27834 C = 0.16311 [cm^-1]
Rotational constants: A = 10228.03046 B = 8344.56100 C = 4889.93327 [MHz]
Nuclear repulsion = 118.796363056814641

Charge = 0
Multiplicity = 1
Electrons = 32
Nalpha = 16
Nbeta = 16

==> Algorithm <==

SCF Algorithm Type is DIRECT.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-06
Density threshold = 1.00e-06
Integral threshold = 1.00e-12

==> Primary Basis <==

Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 68
Number of basis functions: 160
Number of Cartesian functions: 180
Spherical Harmonics?: true
Max angular momentum: 3

==> DFT Potential <==

=> LibXC <=

Version 5.1.4
S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002)

=> Composite Functional: WB97M-V <=

wB97M-V Hyb-GGA Exchange-Correlation Functional

N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) (10.1063/1.4952647)

Deriv               =              1
GGA                 =           TRUE
Meta                =           TRUE

Exchange Hybrid     =           TRUE
MP2 Hybrid          =          FALSE

=> Exchange-Correlation Functionals <=

1.0000   wB97M-V exchange-correlation functional

=> Exact (HF) Exchange <=

0.8500            HF,LR [omega = 0.3000]
0.1500               HF

=> LibXC Density Thresholds <==

XC_HYB_MGGA_XC_WB97M_V:  1.00E-13

=> VV10 Non-Local Parameters <=

VV10 B              =     6.0000E+00
VV10 C              =     1.0000E-02

=> Molecular Quadrature <=

Radial Scheme          =       TREUTLER
Pruning Scheme         =           NONE
Nuclear Scheme         =       TREUTLER

BS radius alpha        =              1
Pruning alpha          =              1
Radial Points          =             75
Spherical Points       =            302
Total Points           =          28574
Total Blocks           =            289
Max Points             =            255
Max Functions          =            158
Weights Tolerance      =       1.00E-15

==> Integral Setup <==

==> DirectJK: Integral-Direct J/K Matrices <==

J tasked:                  Yes
K tasked:                  Yes
wK tasked:                 Yes
Omega:               3.000E-01
Integrals threads:          16
Schwarz Cutoff:          1E-12

Cached 100.0% of DFT collocation blocks in 0.279 [GiB].

Minimum eigenvalue in the overlap matrix is 3.8189290389E-04.
Reciprocal condition number of the overlap matrix is 4.6324090490E-05.
Using symmetric orthogonalization.

==> Pre-Iterations <==

SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).

Irrep   Nso     Nmo    

 A        160     160 

Total     160     160

==> Iterations <==

                    Total Energy        Delta E     RMS |[F,P]|

@RKS iter SAD: -192.33451998073562 -1.92335e+02 0.00000e+00
@RKS iter 1: -192.89621949029495 -5.61700e-01 4.55602e-03 DIIS
@RKS iter 2: -192.98137524951701 -8.51558e-02 4.06620e-03 DIIS
@RKS iter 3: -193.13108098319967 -1.49706e-01 8.46773e-04 DIIS
@RKS iter 4: -193.13789386725870 -6.81288e-03 1.88172e-04 DIIS
@RKS iter 5: -193.13839982075658 -5.05953e-04 2.05297e-05 DIIS
@RKS iter 6: -193.13841435728679 -1.45365e-05 5.40692e-06 DIIS
@RKS iter 7: -193.13841531586348 -9.58577e-07 1.39575e-06 DIIS
@RKS iter 8: -193.13841537240384 -5.65404e-08 4.95614e-07 DIIS
Energy and wave function converged.

==> Post-Iterations <==

Electrons on quadrature grid:
Ntotal = 31.9999003363 ; deviation = -9.966e-05

Orbital Energies [Eh]
---------------------

Doubly Occupied:                                                      

   1A    -19.319571     2A    -10.438329     3A    -10.353926  
   4A    -10.353722     5A     -1.171902     6A     -0.889621  
   7A     -0.828692     8A     -0.645487     9A     -0.568927  
  10A     -0.567246    11A     -0.560898    12A     -0.508679  
  13A     -0.498075    14A     -0.475626    15A     -0.449971  
  16A     -0.354282  

Virtual:                                                              

  17A      0.067256    18A      0.086777    19A      0.135651  
  20A      0.164050    21A      0.165576    22A      0.170075  
  23A      0.186505    24A      0.196335    25A      0.231838  
  26A      0.246916    27A      0.288959    28A      0.292479  
  29A      0.312240    30A      0.329471    31A      0.350578  
  32A      0.381746    33A      0.434245    34A      0.449096  
  35A      0.463076    36A      0.471508    37A      0.477134  
  38A      0.487574    39A      0.504567    40A      0.528172  
  41A      0.532185    42A      0.547111    43A      0.615485  
  44A      0.622229    45A      0.652272    46A      0.665516  
  47A      0.694203    48A      0.776525    49A      0.811970  
  50A      0.870593    51A      0.904850    52A      0.966601  
  53A      0.972139    54A      1.007439    55A      1.028048  
  56A      1.058120    57A      1.090781    58A      1.095196  
  59A      1.174411    60A      1.199817    61A      1.216240  
  62A      1.314839    63A      1.453615    64A      1.472743  
  65A      1.537080    66A      1.577540    67A      1.580457  
  68A      1.585507    69A      1.588571    70A      1.615633  
  71A      1.645007    72A      1.659231    73A      1.660328  
  74A      1.689421    75A      1.737328    76A      1.781395  
  77A      1.913514    78A      1.944197    79A      1.964894  
  80A      2.002071    81A      2.007992    82A      2.053525  
  83A      2.093422    84A      2.144850    85A      2.174703  
  86A      2.209200    87A      2.246825    88A      2.342656  
  89A      2.360914    90A      2.373214    91A      2.381054  
  92A      2.410200    93A      2.418102    94A      2.442747  
  95A      2.472055    96A      2.581432    97A      2.590408  
  98A      2.605275    99A      2.605300   100A      2.657292  
 101A      2.774912   102A      2.812088   103A      2.824488  
 104A      2.884879   105A      2.950958   106A      2.974050  
 107A      2.989900   108A      3.010648   109A      3.081580  
 110A      3.129678   111A      3.169128   112A      3.176984  
 113A      3.192053   114A      3.206149   115A      3.223672  
 116A      3.241690   117A      3.271813   118A      3.318042  
 119A      3.336388   120A      3.346916   121A      3.403260  
 122A      3.450291   123A      3.499076   124A      3.570201  
 125A      3.598317   126A      3.646487   127A      3.757025  
 128A      3.774303   129A      3.875090   130A      3.907070  
 131A      3.952987   132A      3.957458   133A      4.008069  
 134A      4.033095   135A      4.199260   136A      4.255524  
 137A      4.302745   138A      4.344646   139A      4.387152  
 140A      4.398016   141A      4.569986   142A      4.639593  
 143A      4.769586   144A      4.855267   145A      5.305781  
 146A      5.313337   147A      5.693428   148A      5.781805  
 149A      6.223089   150A      6.444674   151A      6.499180  
 152A      6.603530   153A      6.626777   154A      6.919446  
 155A      7.089575   156A      7.185980   157A     22.501128  
 158A     22.541984   159A     23.265986   160A     44.271010  

Final Occupation by Irrep:
          A 
DOCC [    16 ]

@RKS Final Energy: -193.13841537240384

=> Energetics <=

Nuclear Repulsion Energy =            118.7963630568146414
One-Electron Energy =                -496.0991552704793435
Two-Electron Energy =                 203.0055263949991797
DFT Exchange-Correlation Energy =     -18.9678542005453856
Empirical Dispersion Energy =           0.0000000000000000
VV10 Nonlocal Energy =                  0.1267046468070628
Total Energy =                       -193.1384153724038413

Computation Completed

Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]

Properties computed using the SCF density matrix

Nuclear Dipole Moment: [e a0]
X: 0.0742 Y: -5.0153 Z: 0.0000

Electronic Dipole Moment: [e a0]
X: -0.0707 Y: 3.8704 Z: -0.0000

Dipole Moment: [e a0]
X: 0.0035 Y: -1.1449 Z: -0.0000 Total: 1.1449

Dipole Moment: [D]
X: 0.0090 Y: -2.9101 Z: -0.0000 Total: 2.9102

*** tstop() called on compute-0-4.local at Sun May 30 13:51:39 2021
Module time:
user time = 645.82 seconds = 10.76 minutes
system time = 3.85 seconds = 0.06 minutes
total time = 45 seconds = 0.75 minutes
Total time:
user time = 645.82 seconds = 10.76 minutes
system time = 3.85 seconds = 0.06 minutes
total time = 45 seconds = 0.75 minutes
==> One Electron Grid Properties (v2.0) <==

==> CubicScalarGrid <==

Filepath     = .
Total Points =           335120
XYZ Blocking =               10
X Points     =               80
Y Points     =               71
Z Points     =               59
X Spacing    =        2.000E-01
Y Spacing    =        2.000E-01
Z Spacing    =        2.000E-01
X Minimum    =       -7.620E+00
Y Minimum    =       -7.473E+00
Z Minimum    =       -5.800E+00
X Maximum    =        8.180E+00
Y Maximum    =        6.527E+00
Z Maximum    =        5.800E+00

Basis Set: DEF2-TZVP
Blend: DEF2-TZVP
Number of shells: 68
Number of basis functions: 160
Number of Cartesian functions: 180
Spherical Harmonics?: true
Max angular momentum: 3

FCHKWriter: !WARNING! method ‘DFT’’ renamed to label ‘DFT’.
FCHKWriter: Writing acetone.fchk with label ’ SCF Density’.

Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
OEProp: No title given, name of density matrix used for the following properties is ‘SCF density’
Mulliken Charges: (a.u.)
Center Symbol Alpha Beta Spin Total
1 C 3.17742 3.17742 0.00000 -0.35485
2 C 2.87576 2.87576 0.00000 0.24849
3 C 3.18875 3.18875 0.00000 -0.37751
4 H 0.43390 0.43390 0.00000 0.13220
5 H 0.43521 0.43521 0.00000 0.12958
6 H 0.43521 0.43521 0.00000 0.12958
7 O 4.14945 4.14945 0.00000 -0.29891
8 H 0.44324 0.44324 0.00000 0.11353
9 H 0.43053 0.43053 0.00000 0.13894
10 H 0.43053 0.43053 0.00000 0.13894

Total alpha = 16.00000, Total beta = 16.00000, Total charge = -0.00000

Molecular point group: c1
Full point group: Cs

Geometry (in Angstrom), charge = 0, multiplicity = 1:

   Center              X                  Y                   Z               Mass       
------------   -----------------  -----------------  -----------------  -----------------
     C           -1.283818469482    -0.712016911681     0.000000000000    12.000000000000
     C            0.000566530518     0.095055088319     0.000000000000    12.000000000000
     C            1.308316530518    -0.672983911681     0.000000000000    12.000000000000
     H            2.180867530518     0.019508088319     0.000000000000     1.007825032230
     H            1.372883530518    -1.315545911681     0.907223000000     1.007825032230
     H            1.372883530518    -1.315545911681    -0.907223000000     1.007825032230
     O           -0.023798469482     1.305279088319     0.000000000000    15.994914619570
     H           -1.077686469482    -1.806297911681     0.000000000000     1.007825032230
     H           -1.884844469482    -0.469340911681     0.905609000000     1.007825032230
     H           -1.884844469482    -0.469340911681    -0.905609000000     1.007825032230

Variable Map:

“CURRENT DIPOLE X” => 0.008973604344
“CURRENT DIPOLE Y” => -2.910139066760
“CURRENT DIPOLE Z” => -0.000000000000
“CURRENT ENERGY” => -193.138415372404
“CURRENT REFERENCE ENERGY” => -193.138415372404
“DFT FUNCTIONAL TOTAL ENERGY” => -193.138415372404
“DFT TOTAL ENERGY” => -193.138415372404
“DFT VV10 ENERGY” => 0.126704646807
“DFT XC ENERGY” => -18.967854200545
“GRID ELECTRONS ALPHA” => 15.999950168159
“GRID ELECTRONS BETA” => 15.999950168159
“GRID ELECTRONS TOTAL” => 31.999900336319
“NUCLEAR REPULSION ENERGY” => 118.796363056815
“ONE-ELECTRON ENERGY” => -496.099155270479
“PCM POLARIZATION ENERGY” => 0.000000000000
“PE ENERGY” => 0.000000000000
“SCF DIPOLE X” => 0.008973604344
“SCF DIPOLE Y” => -2.910139066760
“SCF DIPOLE Z” => -0.000000000000
“SCF ITERATION ENERGY” => -193.138415372404
“SCF ITERATIONS” => 8.000000000000
“SCF TOTAL ENERGY” => -193.138415372404
“TWO-ELECTRON ENERGY” => 203.005526394999
“XC GRID RADIAL POINTS” => 75.000000000000
“XC GRID SPHERICAL POINTS” => 302.000000000000
“XC GRID TOTAL POINTS” => 28574.000000000000

Psi4 stopped on: Sunday, 30 May 2021 01:51PM
Psi4 wall time for execution: 0:00:49.27

*** Psi4 exiting successfully. Buy a developer a beer!

7

In the case of BrianQC the VV10 energy is included in the functional value.
Unfortunately Psi4 does not get an individual term back from the library.

8

OK, noted on that. Thanks for the clarifications.